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Compound Detail

CHEMBL161280

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COCC(=O)N(c1cc(Cl)ncn1)C1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161280
Phase Preclinical
Structure Type MOL
InChI Key OLCVRGUCCPWLCO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.9
MW (Da)
2.82
ALogP
5
HBA
0
HBD
58.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25ClN4O2
MW 388.90
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

Ki 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 6.67 6.67 214.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 214.0 nM 6.67 Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain... 2563773

Literature References

PubMed DOI Target Context # Activities
2563773 10.1021/jm00123a028 Mus musculus 3
2563773 10.1021/jm00123a028 Oryctolagus cuniculus 3
2563773 10.1021/jm00123a028 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine